(3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione

C13H19NO3 — CID 162415713

IUPAC(3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione
SMILESC[C@H]1C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2[C@H](CO)C[C@H]21
InChIInChI=1S/C13H19NO3/c1-6-3-9-11(13(17)14(2)12(9)16)10-7(5-15)4-8(6)10/h6-11,15H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11+/m0/s1
InChIKeyFSYNNUVISXJRBK-XSOQRLTHSA-N
MW237.30 g/mol
LogP0.50
Rot. Bonds1

About (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione

(3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione (PubChem CID 162415713) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione
PubChem CID162415713
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione
SMILESC[C@H]1C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2[C@H](CO)C[C@H]21
InChIInChI=1S/C13H19NO3/c1-6-3-9-11(13(17)14(2)12(9)16)10-7(5-15)4-8(6)10/h6-11,15H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11+/m0/s1
InChIKeyFSYNNUVISXJRBK-XSOQRLTHSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione with MolForge

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Related Compounds

3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 91223094
4-(Hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 164834219
2-(5-Hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114151794

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione?
The IUPAC name of (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione (CID 162415713) is (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione?
The canonical SMILES for (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione is C[C@H]1C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2[C@H](CO)C[C@H]21.
What is the InChIKey of (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione?
The InChIKey is FSYNNUVISXJRBK-XSOQRLTHSA-N. The full InChI is InChI=1S/C13H19NO3/c1-6-3-9-11(13(17)14(2)12(9)16)10-7(5-15)4-8(6)10/h6-11,15H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11+/m0/s1.
What are the key properties of (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione?
(3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione is sourced from PubChem (CID 162415713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).